The spread of data-driven materials research has increased the need for systematically designed materials property ***,the development of polymer databases has lagged far behind other material *** present RadonPy,an o...
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The spread of data-driven materials research has increased the need for systematically designed materials property ***,the development of polymer databases has lagged far behind other material *** present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric ***,15 different properties were calculated for more than 1000 amorphous *** MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning *** the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying *** to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.
Poor cycling performance caused by the shuttle effect of polysulfides is the main obstacle in the development of advanced lithium-sulfur(Li-S)*** polymer binders with polar groups can effectively adsorb polysulfides c...
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Poor cycling performance caused by the shuttle effect of polysulfides is the main obstacle in the development of advanced lithium-sulfur(Li-S)*** polymer binders with polar groups can effectively adsorb polysulfides chemically,thereby suppressing the shuttle ***,a robust three-dimensional crosslinked polymer network,which demonstrates excellent mechanical property and strong affinity for polysulfides,is prepared by the aldimine condensation and coordination *** crosslinked chitosan sulfate network(CCSN)significantly enhances the cycling performance and rate capability of the sulfur *** CCSN-based sulfur cathode exhibits a high initial discharge capacity of 824 m Ah g^(-1) with only 0.082%average capacity loss per cycle at 1 *** a high rate of 4 C,the cathode exhibits a high capacity retention of 84.8%after 300 ***,the CCSN-based sulfur cathode exhibits an excellent cycling performance at a high sulfur loading of 2.5 mg cm^(-2),which indicates the excellent mechanical strength and binding performance of the CCSN binder for high-energy density Li-S *** study demonstrates a viable approach for developing high-performance Li-S batteries for practical application.
Student persistence in STEM programs is linked to student sense of belonging and identification with their major or profession. Lack of professional identification and lack of belonging exacerbate departures of Black,...
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Hypothesis: Aqueous zinc-ion batteries (AZIBs) have received considerable attention owing to their safety, low cost, and environmental benignity. However, the side reactions of hydrogen evolution revolution and Zn den...
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We study the carbon dioxide reduction reaction(CO_(2)RR)activity and selectivity of Fe single-atom catalyst(Fe-SAC)and Fe dual-atom catalyst(Fe-DAC)active sites at the interior of graphene and the edges of graphitic n...
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We study the carbon dioxide reduction reaction(CO_(2)RR)activity and selectivity of Fe single-atom catalyst(Fe-SAC)and Fe dual-atom catalyst(Fe-DAC)active sites at the interior of graphene and the edges of graphitic nanopore by using a combination of DFT calculations and microkinetic *** trend of limiting potentials for CO_(2)RR to produce CO can be described by using either the adsorption energy of COOH,CO,or their ***_(2)RR process with reasonable reaction rates can be achieved only on the active site configurations with weak tendencies toward CO *** efficiency of CO_(2)RR on a catalyst depends on its ability to suppress the parasitic hydrogen evolution reaction(HER),which is directly related to the behavior of H adsorption on the catalyst’s active *** find that the edges of the graphitic nanopore can act as potential adsorption sites for an H atom,and in some cases,the edge site can bind the H atom much stronger than the main Fe *** linear scaling between CO and H adsorptions is broken if this condition is *** condition also allows some edge active site configurations to have their CO_(2)RR limiting potential lower than the HER process favoring CO production over H2 production.
Periodic micromagnetic finite element method (PM-FEM) is introduced to solve periodic unit cell problems using the Landau-Lifshitz-Gilbert equation. PM-FEM is applicable to general problems with 1D, 2D, and 3D periodi...
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Generation of laser-induced periodic surface structures (LIPSS) is investigated with femtosecond laser pulses with 1030nm wavelength and its second and its harmonics. The second (λ2ω = 515nm) and third harmonics (λ...
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Electronic textiles hold the merits of high conformability with the human body and natural surrounding,possessing large market demand and wide application foreground in smart wearable and portable ***,their further ap...
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Electronic textiles hold the merits of high conformability with the human body and natural surrounding,possessing large market demand and wide application foreground in smart wearable and portable ***,their further application is largely hindered by the shortage of flexible and stable power sources with multifunctional ***,a free-standing ZnHCF@CF electrode(ZnHCF grown on carbon nanotube fiber)with good mechanical deformability and high electrochemical performance for aqueous fiber-shaped calcium ion battery(FCIB)is *** from the unique Ca^(2+)/H^(+)co-insertion mechanism,the ZnHCF@CF cathode can exhibit great ion storage capability within a broadened voltage *** pairing with a polyaniline(PANI)@CF anode,a ZnHCF@CF//PANI@CF FCIB is successfully fabricated,which exhibits a desirable volumetric energy density of 43.2mWh cm^(-3)and maintains superior electrochemical properties under different ***,the high-energy FCIB can be harmoniously integrated with a fiber-shaped strain sensor(FSS)to achieve real-time physiological monitoring on knees during long-running,exhibiting great promise for the practical application of electronic textiles.
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